Columbin - 10mM in DMSO , CAS No.546-97-4

CAS: 546-97-4 Cat. No.: C424659 Molecular Weight: 358.39

GRADE & PURITY 10mM in DMSO

Synonyms

(1R,2S,3S,5S,8R,11R,12R)-5-(Furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione | CHEBI:3829 | Columbin | SCHEMBL2153783 | C09077 | HY-N0389 | Q27106207 | AS-82882 | AKOS030573585 | Columbin, >=95% (LC/MS-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Columbin, a diterpenoid furanolactone, is a potential anti-inflammatory drug.

Specifications

Synonyms

(1R, 2S, 3S, 5S, 8R, 11R, 12R)-5-(Furan-3-yl)-12-hydroxy-3, 11-dimethyl-6, 14-dioxatetracyclo[10.2.2.02, 11.03, 8]hexadec-15-ene-7, 13-dione | CHEBI:3829 | Columbin | SCHEMBL2153783 | C09077 | HY-N0389 | Q27106207 | AS-82882 | AKOS030573585 | Columbin, >=95% (LC/MS-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Columbin, a diterpenoid furanolactone, is a potential anti-inflammatory drug.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Product Properties

• ALogP: 1.849
• hba_count: 5
• Rotatable Bond: 1

Names and Identifiers

• Canonical Smiles: CC12CCC3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5
• IUPAC Name: (1R,2S,3S,5S,8R,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
• InChIKey: AALLCALQGXXWNA-QJNFORGASA-N
• INCHI: 1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1
• Isomeric SMILES: C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5
• Molecular Weight: 358.39
• Reaxy-Rn: 1355610
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1355610&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyrans
• Alternative Parents: Naphthalenes Dihydropyranones Delta valerolactones Oxanes Dicarboxylic acids and derivatives Tertiary alcohols Heteroaromatic compounds Furans Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyran - Naphthalene - Delta valerolactone - Dihydropyranone - Delta_valerolactone - Pyran - Oxane - Dicarboxylic acid or derivatives - Tertiary alcohol - Heteroaromatic compound - Furan - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Organic oxide - Alcohol - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthopyrans. These are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• External Descriptors: Clerodanes

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 71
• DMSO(mM) Max Solubility: 198.11092582314
• Molecular Weight: 358.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 358.142 Da
• Monoisotopic Mass: 358.142 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 702.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1